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Commit 6c284eca authored by Massimiliano Bonomi's avatar Massimiliano Bonomi
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......@@ -39,12 +39,12 @@ can be downloaded from `GitHub` using the following command:
wget https://github.com/plumed/lugano2019/raw/master/handson_1/handson_1.tgz
\endverbatim
The zip archive contains the following files:
The archive contains the following files:
- GB1_native.pdb : A PDB file with the native structure of the GB1 protein.
- traj-whole.xtc: A trajectory in xtc format. To make the exercise easier, GB1 has been made whole already.
- traj-broken.xtc: The same trajectory as it was originally produced by GROMACS. Here GB1 is broken by periodic boundary conditions and should be fixed.
The archive can be opened with the following command:
The archive can be unpacked using the following command:
\verbatim
tar xvzf handson_1.tgz
\endverbatim
......
......@@ -24,6 +24,11 @@ The \tarball{master-ISDD-2} for this project contains the following files:
- diala.pdb: a PDB file for alanine dipeptide in vacuo
- topol.tpr: a GROMACS run file to perform MD of alanine dipeptide
The archive can be unpacked using the following command:
\verbatim
tar xvzf master-ISDD-2.tar.gz
\endverbatim
This tutorial has been tested on version 2.5.1.
\section master-ISDD-2-intro Introduction
......
ATOM 1 1HH3 ACE 1 15.700 13.120 -0.270 1.00 0.00
ATOM 2 CH3 ACE 1 14.670 12.910 -0.560 1.00 0.00
ATOM 3 2HH3 ACE 1 14.080 12.680 0.330 1.00 0.00
ATOM 4 3HH3 ACE 1 14.550 12.130 -1.310 1.00 0.00
ATOM 5 C ACE 1 14.140 14.180 -1.210 1.00 0.00
ATOM 6 O ACE 1 12.990 14.170 -1.650 1.00 0.00
ATOM 7 N ALA 2 14.940 15.200 -1.540 1.00 0.00
ATOM 8 H ALA 2 15.870 15.140 -1.150 1.00 0.00
ATOM 9 CA ALA 2 14.600 16.550 -1.940 1.00 0.00
ATOM 10 HA ALA 2 13.610 16.860 -1.590 1.00 0.00
ATOM 11 CB ALA 2 15.650 17.430 -1.260 1.00 0.00
ATOM 12 HB1 ALA 2 16.670 17.190 -1.550 1.00 0.00
ATOM 13 HB2 ALA 2 15.420 18.460 -1.520 1.00 0.00
ATOM 14 HB3 ALA 2 15.490 17.340 -0.190 1.00 0.00
ATOM 15 C ALA 2 14.330 16.660 -3.430 1.00 0.00
ATOM 16 O ALA 2 14.330 17.750 -4.010 1.00 0.00
ATOM 17 N NME 3 14.120 15.510 -4.080 1.00 0.00
ATOM 18 H NME 3 13.940 14.630 -3.620 1.00 0.00
ATOM 19 CH3 NME 3 13.800 15.620 -5.490 1.00 0.00
ATOM 20 1HH3 NME 3 13.140 14.830 -5.860 1.00 0.00
ATOM 21 2HH3 NME 3 13.250 16.540 -5.710 1.00 0.00
ATOM 22 3HH3 NME 3 14.690 15.590 -6.120 1.00 0.00
TER
ENDMDL
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